MassBank Record: ET310307



 SMZ-PtO; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET310307
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
PUBLICATION: 
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 3103

CH$NAME: SMZ-PtO CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H15N7O5S CH$EXACT_MASS: 429.0855 CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1 CH$IUPAC: InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26) CH$LINK: INCHIKEY ZTEDFROSGMEYCI-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Exactive + Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.782 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9847 MS$FOCUSED_ION: PRECURSOR_M/Z 430.0928 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.11
PK$SPLASH: splash10-056r-9700000000-10db15800f20f781ff38 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.55 51.0101 C3HN+ 1 51.0104 -4.92 51.0229 C4H3+ 1 51.0229 0.12 52.0182 C3H2N+ 1 52.0182 -0.06 53.0135 C2HN2+ 1 53.0134 0.94 53.026 C3H3N+ 1 53.026 0.39 53.0386 C4H5+ 1 53.0386 -0.24 53.9975 C2NO+ 1 53.9974 0.63 54.0338 C3H4N+ 1 54.0338 -0.23 55.0178 C3H3O+ 1 55.0178 -0.71 55.0291 C2H3N2+ 1 55.0291 0.84 57.021 C2H3NO+ 1 57.0209 1.62 63.0229 C5H3+ 1 63.0229 -0.91 64.0182 C4H2N+ 1 64.0182 0.09 65.0386 C5H5+ 1 65.0386 -0.08 66.0213 C3H2N2+ 1 66.0212 0.78 66.0339 C4H4N+ 1 66.0338 1.2 66.0464 C5H6+ 1 66.0464 -0.46 67.0291 C3H3N2+ 1 67.0291 0.5 68.0131 C3H2NO+ 1 68.0131 0.43 69.0083 C2HN2O+ 1 69.0083 0.07 75.0231 C6H3+ 1 75.0229 1.87 76.0308 C6H4+ 1 76.0308 0.81 77.0131 C4HN2+ 1 77.0134 -3.83 77.0385 C6H5+ 1 77.0386 -1.03 78.0214 C4H2N2+ 1 78.0212 1.65 78.034 C5H4N+ 1 78.0338 2.79 78.0424 CH6N2O2+ 1 78.0424 0.14 78.0464 C6H6+ 1 78.0464 -0.09 79.0291 C4H3N2+ 1 79.0291 0.17 79.0542 C6H7+ 1 79.0542 -0.48 80.0369 C4H4N2+ 1 80.0369 0.5 80.0494 C5H6N+ 1 80.0495 -0.39 81.0209 C4H3NO+ 1 81.0209 -0.06 81.0446 C4H5N2+ 1 81.0447 -1.26 83.0241 C3H3N2O+ 1 83.024 1.11 89.0386 C7H5+ 1 89.0386 -0.23 90.0337 C6H4N+ 1 90.0338 -1.39 91.0416 C6H5N+ 1 91.0417 -0.86 91.0544 C7H7+ 1 91.0542 1.54 92.0495 C6H6N+ 1 92.0495 -0.08 93.0084 C4HN2O+ 1 93.0083 0.9 93.0575 C6H7N+ 1 93.0573 2.25 94.0401 C4H4N3+ 1 94.04 1.02 95.0491 C6H7O+ 1 95.0491 -0.31 96.0318 C4H4N2O+ 1 96.0318 0.03 96.0444 C5H6NO+ 1 96.0444 0.39 96.0555 C4H6N3+ 1 96.0556 -1.7 97.0399 C4H5N2O+ 1 97.0396 2.51 97.0638 C4H7N3+ 1 97.0634 3.78 102.0338 C7H4N+ 1 102.0338 -0.63 102.0469 C8H6+ 1 102.0464 4.73 103.0295 H9NO3S+ 2 103.0298 -2.97 103.0418 C7H5N+ 1 103.0417 1.34 104.0493 C7H6N+ 1 104.0495 -2.02 105.0325 C5H3N3+ 1 105.0321 2.95 105.0447 C6H5N2+ 1 105.0447 0.02 106.04 C5H4N3+ 1 106.04 0.29 106.0651 C7H8N+ 1 106.0651 0.09 107.0478 C5H5N3+ 1 107.0478 0.1 108.0445 C6H6NO+ 1 108.0444 1.06 110.0603 C6H8NO+ 2 110.06 2.39 114.0339 C8H4N+ 1 114.0338 0.6 115.0419 C8H5N+ 2 115.0417 2.22 116.0495 C8H6N+ 1 116.0495 0.4 117.0447 C7H5N2+ 1 117.0447 0.19 117.0576 C8H7N+ 2 117.0573 2.19 118.0523 C7H6N2+ 1 118.0525 -1.91 118.0653 C8H8N+ 2 118.0651 1.23 119.0493 C8H7O+ 1 119.0491 1.69 119.0605 C7H7N2+ 2 119.0604 1.09 120.0445 C7H6NO+ 2 120.0444 1.15 121.0401 H11NO4S+ 2 121.0403 -2.12 122.035 C5H4N3O+ 1 122.0349 0.86 124.0506 C5H6N3O+ 1 124.0505 0.65 125.0585 C5H7N3O+ 1 125.0584 1.1 126.034 C9H4N+ 2 126.0338 1.35 127.0418 C9H5N+ 2 127.0417 1.55 128.0375 C8H4N2+ 2 128.0369 4.62 128.0497 C9H6N+ 2 128.0495 1.38 129.0448 C8H5N2+ 2 129.0447 0.47 129.0548 C6H9O3+ 1 129.0546 1.47 129.0575 C9H7N+ 2 129.0573 1.28 130.0404 C7H4N3+ 2 130.04 2.98 130.0526 C8H6N2+ 1 130.0525 0.03 131.0482 CH11N2O3S+ 2 131.0485 -1.94 131.0607 C8H7N2+ 2 131.0604 2.62 132.0446 C8H6NO+ 2 132.0444 1.51 134.0602 C8H8NO+ 2 134.06 1.55 135.0557 CH13NO4S+ 2 135.056 -2.06 138.0302 C5H4N3O2+ 1 138.0298 2.94 138.0662 C6H8N3O+ 1 138.0662 -0.11 139.0378 C5H5N3O2+ 1 139.0376 1.19 140.0373 C9H4N2+ 2 140.0369 2.9 141.0448 C9H5N2+ 2 141.0447 0.64 142.0527 C9H6N2+ 2 142.0525 0.88 143.0603 C9H7N2+ 2 143.0604 -0.7 144.0457 C3H12O4S+ 1 144.0451 4 144.0562 C8H6N3+ 2 144.0556 3.7 146.0601 C9H8NO+ 3 146.06 0.49 146.0714 C8H8N3+ 2 146.0713 0.99 153.0441 C10H5N2+ 2 153.0447 -3.85 154.0405 C3H10N2O3S+ 2 154.0407 -0.83 154.051 H8N7OS+ 1 154.0506 2.91 155.0602 C10H7N2+ 2 155.0604 -1.28 156.0562 C3H12N2O3S+ 2 156.0563 -0.86 156.0681 C10H8N2+ 3 156.0682 -0.36 159.0553 C3H13NO4S+ 3 159.056 -4.56 167.0481 C4H11N2O3S+ 2 167.0485 -2.04 168.0557 C10H6N3+ 3 168.0556 0.29 169.0514 C3H11N3O3S+ 3 169.0516 -0.88 169.0642 C4H13N2O3S+ 3 169.0641 0.28 170.071 C10H8N3+ 2 170.0713 -1.66 171.0545 C2H11N4O3S+ 3 171.0546 -0.82 171.0672 C3H13N3O3S+ 3 171.0672 0.06 178.0492 C7H6N4O2+ 3 178.0485 3.91 195.0678 C5H13N3O3S+ 3 195.0672 3.21 PK$NUM_PEAK: 117 PK$PEAK: m/z int. rel.int. 50.0151 9229.1 10 51.0101 2546.4 2 51.0229 23256.7 26 52.0182 149563.8 168 53.0135 23391.7 26 53.026 36197.3 40 53.0386 40796 45 53.9975 25369.8 28 54.0338 29610.6 33 55.0178 12554.8 14 55.0291 3345.2 3 57.021 2750.6 3 63.0229 12100.2 13 64.0182 4374.9 4 65.0386 67897.8 76 66.0213 4533.5 5 66.0339 4837.5 5 66.0464 11267.1 12 67.0291 9254.5 10 68.0131 3197.5 3 69.0083 9022.8 10 75.0231 16918.7 19 76.0308 2618.8 2 77.0131 2880.6 3 77.0385 25906.6 29 78.0214 15421.9 17 78.034 3923.4 4 78.0424 1921.6 2 78.0464 19662.9 22 79.0291 888970.8 999 79.0542 62073.3 69 80.0369 69256.5 77 80.0494 76670.9 86 81.0209 13127.8 14 81.0446 2567.9 2 83.0241 2190.4 2 89.0386 78090.7 87 90.0337 4628 5 91.0416 4226.3 4 91.0544 20691.2 23 92.0495 24364.5 27 93.0084 14597.4 16 93.0575 21003.8 23 94.0401 30373.6 34 95.0491 103312.3 116 96.0318 33595 37 96.0444 4016.9 4 96.0555 4873.4 5 97.0399 11922.3 13 97.0638 3395.4 3 102.0338 4747.7 5 102.0469 3664.6 4 103.0295 2241.2 2 103.0418 9577.7 10 104.0493 22272.8 25 105.0325 30715.8 34 105.0447 59604.6 66 106.04 341071.1 383 106.0651 99589 111 107.0478 103919.9 116 108.0445 29485.5 33 110.0603 3689.4 4 114.0339 58823 66 115.0419 9327.6 10 116.0495 99900 112 117.0447 3170.3 3 117.0576 9243.2 10 118.0523 7217 8 118.0653 4226.2 4 119.0493 4583.7 5 119.0605 11681.8 13 120.0445 4908.8 5 121.0401 2401.6 2 122.035 25894.2 29 124.0506 161880.7 181 125.0585 23994.4 26 126.034 3757.1 4 127.0418 11871.7 13 128.0375 11038.7 12 128.0497 58735.1 66 129.0448 44804.7 50 129.0548 3262.4 3 129.0575 2803 3 130.0404 17012.6 19 130.0526 2172.4 2 131.0482 2721.4 3 131.0607 4133.9 4 132.0446 11323.1 12 134.0602 27833.5 31 135.0557 2415 2 138.0302 4010.3 4 138.0662 3681.6 4 139.0378 10401.8 11 140.0373 3818.4 4 141.0448 44166.3 49 142.0527 44787.1 50 143.0603 41070.9 46 144.0457 2844.7 3 144.0562 12175.6 13 146.0601 8872 9 146.0714 8099.5 9 153.0441 24329.8 27 154.0405 18961.5 21 154.051 2366.5 2 155.0602 33391.5 37 156.0562 3703.8 4 156.0681 3804.8 4 159.0553 21490.9 24 167.0481 13247.5 14 168.0557 24487.5 27 169.0514 13610.1 15 169.0642 4465 5 170.071 18465.5 20 171.0545 4296.9 4 171.0672 2998.1 3 178.0492 4507.4 5 195.0678 9086 10 //